Browsing by Author "Govindaraju, M."
Now showing items 1-3 of 3
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A complete computational and spectroscopic study of 2-bromo-1, 4-dichlorobenzene - A frequently used benzene derivative
Vennila, P.; Govindaraju, M.; Venkatesh, G.; Kamal, C.; Mary, Y. Sheena; Panicker, C. Yohannan; Kaya, S.; Armakovic, Stevan; Armakovic, Sanja J. (ELSEVIER SCIENCE BV, 2018)The coupled experimental and theoretical vibrational investigation of 2-bromo-1, 4-dichlorobenzene (BDB) molecule has been carried out and they have been duly compared with standard values in order to produce the reliability ... -
Molecular dynamic simulations, ALIE surface, Fukui functions geometrical, molecular docking and vibrational spectra studies of tetra chloro p and m-xylene
Venkatesh, G.; Kamal, C.; Vennila, P.; Govindaraju, M.; Mary, Y. Sheena; Armakovic, Stevan; Armakovic, Sanja J.; Kaya, S.; Panicker, C. Yohannan (ELSEVIER SCIENCE BV, 2018)The optimized molecular geometry, vibrational assessments, natural bond orbital (NBO) analyses for Tetra chloro p-xylene (TCPX) and Tetra chloro m-xylene (TCMX) were performed by B3LYP/6-311++G (d,p) functional. The ... -
Structural, electronic and optical properties of 2,5-dichloro-p-xylene: experimental and theoretical calculations using DFT method
Venkatesh, G.; Govindaraju, M.; Kamal, C.; Vennila, P.; Kaya, S. (ROYAL SOC CHEMISTRY, 2017)The vibrational spectra including FT-IR and FT-Raman for 2,5-dichloro-p-xylene (DCPX) have been recorded. All the energies, the geometry of the compound and vibrational frequencies of (DCPX) have been calculated using ...